2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate

C14H11Cl2NO5 — CID 8752153

IUPAC2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(=O)COC(=O)[C@H](C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C14H11Cl2NO5/c1-6(18)5-22-14(21)7(2)17-12(19)8-3-10(15)11(16)4-9(8)13(17)20/h3-4,7H,5H2,1-2H3/t7-/m0/s1
InChIKeyIARLEUVNQWYUQR-ZETCQYMHSA-N
MW344.15 g/mol
LogP2.11
Rot. Bonds4

About 2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate

2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8752153) has the molecular formula C14H11Cl2NO5 and a molecular weight of 344.15 g/mol. Its IUPAC name is 2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8752153
Molecular FormulaC14H11Cl2NO5
Molecular Weight344.15 g/mol
Exact Mass343.00
IUPAC Name2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(=O)COC(=O)[C@H](C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C14H11Cl2NO5/c1-6(18)5-22-14(21)7(2)17-12(19)8-3-10(15)11(16)4-9(8)13(17)20/h3-4,7H,5H2,1-2H3/t7-/m0/s1
InChIKeyIARLEUVNQWYUQR-ZETCQYMHSA-N
XLogP2.11
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of 2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate (CID 8752153) is 2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for 2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for 2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate is CC(=O)COC(=O)[C@H](C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of 2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is IARLEUVNQWYUQR-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H11Cl2NO5/c1-6(18)5-22-14(21)7(2)17-12(19)8-3-10(15)11(16)4-9(8)13(17)20/h3-4,7H,5H2,1-2H3/t7-/m0/s1.
What are the key properties of 2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 344.15 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8752153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).